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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Modafinil carboxylate sulfone, 101094-05-7, Nsc114215, Nsc-114215, (benzhydrylsulfonyl)acetic acid, Modafinil acid sulfone
    Molecular Formula
    C15H14O4S
    Molecular Weight
    290.3  g/mol
    InChI Key
    XTXZDQKYJIHOMB-UHFFFAOYSA-N
    CAS 101094-05-7
    1 2D Structure

    CAS 101094-05-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-benzhydrylsulfonylacetic acid
    2.1.2 InChI
    InChI=1S/C15H14O4S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
    2.1.3 InChI Key
    XTXZDQKYJIHOMB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Modafinil Carboxylate Sulfone

    2. 101094-05-7

    3. Nsc114215

    4. Nsc-114215

    5. (benzhydrylsulfonyl)acetic Acid

    6. Modafinil Acid Sulfone

    7. Ncistruc1_000648

    8. Ncistruc2_000925

    9. Schembl3910710

    10. Chembl1529857

    11. (diphenylmethylsulfonyl)acetic Acid

    12. Zinc1704441

    13. Ccg-37708

    14. Ncgc00014138

    15. Nci114215

    16. Akos004118339

    17. Ncgc00014138-02

    18. Ncgc00097247-01

    19. Nci60_000314

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 290.3 g/mol
    Molecular Formula C15H14O4S
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass290.06128010 g/mol
    Monoisotopic Mass290.06128010 g/mol
    Topological Polar Surface Area79.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity394
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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